Iron corrosion inhibition ability comparison of indole-5-carboxylic acid and 1-benzothiophene-5-carboxylic acid: A study of quantum chemical calculation

Dinh Quy Huong * , Nguyen Nhu Hau , Bach Thi Dieu My , Vo Thi Phuong Thao and Ngo Hong Cat Van

* Corresponding author: (dinhquyhuong@dhsphue.edu.vn)

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Received: Apr 17, 2023
Revised: Nov 13, 2023
Accepted: Nov 16, 2023
Published: Apr 20, 2026
Title: Iron corrosion inhibition ability comparison of indole-5-carboxylic acid and 1-benzothiophene-5-carboxylic acid: A study of quantum chemical calculation
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Hương, Đ. Q., Hậu, N. N., My, B. T. D., Thảo, V. T. P., & Vân, N. H. C. (2026). Iron corrosion inhibition ability comparison of indole-5-carboxylic acid and 1-benzothiophene-5-carboxylic acid: A study of quantum chemical calculation. Journal of Science and Education, 66(02), 122-128. Retrieved from https://tckhgd.dhsphue.edu.vn/index.php/jse/article/view/229
Issue
Vol. 66 No. 02 (2026): Journal of Science and Education: Natural Science - Technology
Section
Journal of Science and Education: Natural Science - Technology

Abstract

Indole-5-carboxylic acid and 1-benzothiophene-5-carboxylic acid are two selected compounds to evaluate the steel corrosion inhibition ability. Their quantum chemical parameters including highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, energy gap, chemical hardness, softness, and transferred electrons number between the inhibitor molecule and iron surface are calculated at B3LYP/6-311++G(d,p). The results show that ICA is a better corrosion inhibitor than BTA. Additionally, molecular dynamics simulation reveals the adsorption configurations of the protonated inhibitors on the Fe(110) surface. The binding energies of pICA and pBTA on the iron surface are calculated to be 574.08 and 572.97 kJ/mol, respectively. These results confirm the better iron surface protection ability of ICA compared with BTA in the acidic medium.
Keywords: Indole, Benzothiophene, Corrosion inhibitor, Quantum calculation, DFT

Tóm tắt

Indole-5-carboxylic acid (ICA) và 1-benzothiophene-5-carboxylic acid (BTA) là hai hợp chất được lựa chọn để đánh giá khả năng ức chế ăn mòn thép. Các thông số hóa lượng tử của chúng bao gồm năng lượng của obitan phân tử bị chiếm cao nhất, năng lượng của obitan phân tử không bị chiếm thấp nhất, khoảng cách năng lượng, độ cứng hóa học, độ mềm phân tử, số lượng electron trao đổi giữa kim loại và chất ức chế ăn mòn indole-5-carboxylic acid và 1-benzothiophene-5-carboxylic acid đã được tính toán ở mức B3LYP/6-311++G(d,p). Kết quả cho thấy ICA là chất ức chế ăn mòn thép tốt hơn BTA. Ngoài ra, các mô phỏng động lực học phân tử cho thấy cấu hình hấp phụ của các chất ức chế proton hóa trên bề mặt Fe(110). Năng lượng liên kết của pICA và pBTA trên bề mặt Fe(110) được tính với các giá trị lần lượt là 574,08 và 572,97 kJ/mol. Các kết quả này một lần nữa khẳng định khả năng bảo vệ bề mặt Fe tốt của ICA so với BTA trong môi trường acid.
Từ khóa: Indole, Benzothiophene, Ức chế ăn mòn, Tính toán lượng tử, DFT

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